5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[[(1-methylpyrrolidine-3-carbonyl)amino]methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid

C21H21FN4O4S2 — CID 162757082

IUPAC5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[[(1-methylpyrrolidine-3-carbonyl)amino]methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
SMILESCc1nc(CNC(=O)C2CCN(C)C2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C21H21FN4O4S2/c1-10-18(32-17(24-10)7-23-19(28)11-3-4-26(2)8-11)15-9-31-20(25-15)12-6-16(27)13(21(29)30)5-14(12)22/h5-6,9,11,27H,3-4,7-8H2,1-2H3,(H,23,28)(H,29,30)
InChIKeyHHXIKABDMJJAQA-UHFFFAOYSA-N
MW476.56 g/mol
LogP3.35
Rot. Bonds6

About 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[[(1-methylpyrrolidine-3-carbonyl)amino]methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid

5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[[(1-methylpyrrolidine-3-carbonyl)amino]methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid (PubChem CID 162757082) has the molecular formula C21H21FN4O4S2 and a molecular weight of 476.56 g/mol. Its IUPAC name is 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[[(1-methylpyrrolidine-3-carbonyl)amino]methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[[(1-methylpyrrolidine-3-carbonyl)amino]methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
PubChem CID162757082
Molecular FormulaC21H21FN4O4S2
Molecular Weight476.56 g/mol
Exact Mass476.10
IUPAC Name5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[[(1-methylpyrrolidine-3-carbonyl)amino]methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
SMILESCc1nc(CNC(=O)C2CCN(C)C2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C21H21FN4O4S2/c1-10-18(32-17(24-10)7-23-19(28)11-3-4-26(2)8-11)15-9-31-20(25-15)12-6-16(27)13(21(29)30)5-14(12)22/h5-6,9,11,27H,3-4,7-8H2,1-2H3,(H,23,28)(H,29,30)
InChIKeyHHXIKABDMJJAQA-UHFFFAOYSA-N
XLogP3.35
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[[(1-methylpyrrolidine-3-carbonyl)amino]methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid with MolForge

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Related Compounds

US20230348450, Example 7
CID 162757174
US20230348450, Example 8
CID 162757213
US20230348450, Example 10
CID 162757345
US20230348450, Example 5
CID 162757366
US20230348450, Example 199
CID 162757024
US20230348450, Example 220
CID 162757025
US20230348450, Example 255
CID 162757035
US20230348450, Example 135
CID 162757036
US20230348450, Example 233
CID 162757054
US20230348450, Example 114
CID 162757067
US20230348450, Example 194
CID 162757076
US20230348450, Example 198
CID 162757089

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[[(1-methylpyrrolidine-3-carbonyl)amino]methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[[(1-methylpyrrolidine-3-carbonyl)amino]methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid (CID 162757082) is 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[[(1-methylpyrrolidine-3-carbonyl)amino]methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[[(1-methylpyrrolidine-3-carbonyl)amino]methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[[(1-methylpyrrolidine-3-carbonyl)amino]methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid is Cc1nc(CNC(=O)C2CCN(C)C2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1.
What is the InChIKey of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[[(1-methylpyrrolidine-3-carbonyl)amino]methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is HHXIKABDMJJAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O4S2/c1-10-18(32-17(24-10)7-23-19(28)11-3-4-26(2)8-11)15-9-31-20(25-15)12-6-16(27)13(21(29)30)5-14(12)22/h5-6,9,11,27H,3-4,7-8H2,1-2H3,(H,23,28)(H,29,30).
What are the key properties of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[[(1-methylpyrrolidine-3-carbonyl)amino]methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[[(1-methylpyrrolidine-3-carbonyl)amino]methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 476.56 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[[(1-methylpyrrolidine-3-carbonyl)amino]methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 162757082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).